[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea

C18H26N7O2+ — CID 69222974

IUPAC[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
SMILESCC(C)[N+]1=C(N)/C(=N/c2ccc(N3CCC(CO)C3)cc2NC(N)=O)C=N1
InChIInChI=1S/C18H25N7O2/c1-11(2)25-17(19)16(8-21-25)22-14-4-3-13(7-15(14)23-18(20)27)24-6-5-12(9-24)10-26/h3-4,7-8,11-12,26H,5-6,9-10H2,1-2H3,(H4,19,20,21,23,27)/p+1
InChIKeyZLZMXGISQLSCKC-UHFFFAOYSA-O
MW372.45 g/mol
LogP0.85
Rot. Bonds5

About [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea

[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 69222974) has the molecular formula C18H26N7O2+ and a molecular weight of 372.45 g/mol. Its IUPAC name is [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
PubChem CID69222974
Molecular FormulaC18H26N7O2+
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
SMILESCC(C)[N+]1=C(N)/C(=N/c2ccc(N3CCC(CO)C3)cc2NC(N)=O)C=N1
InChIInChI=1S/C18H25N7O2/c1-11(2)25-17(19)16(8-21-25)22-14-4-3-13(7-15(14)23-18(20)27)24-6-5-12(9-24)10-26/h3-4,7-8,11-12,26H,5-6,9-10H2,1-2H3,(H4,19,20,21,23,27)/p+1
InChIKeyZLZMXGISQLSCKC-UHFFFAOYSA-O
XLogP0.85
TPSA132.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea (CID 69222974) is [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea is CC(C)[N+]1=C(N)/C(=N/c2ccc(N3CCC(CO)C3)cc2NC(N)=O)C=N1.
What is the InChIKey of [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is ZLZMXGISQLSCKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N7O2/c1-11(2)25-17(19)16(8-21-25)22-14-4-3-13(7-15(14)23-18(20)27)24-6-5-12(9-24)10-26/h3-4,7-8,11-12,26H,5-6,9-10H2,1-2H3,(H4,19,20,21,23,27)/p+1.
What are the key properties of [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 372.45 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 69222974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).